Multiscale Analysis of Dislocation Loops and Voids in Tungsten

Multiscale Analysis of Dislocation Loops and Voids in Tungsten

Multiscale Analysis of Dislocation Loops and Voids in Tungsten 150 150 amit lakhani
UKAEA-CCFE-PR(20)108

Multiscale Analysis of Dislocation Loops and Voids in Tungsten

We performed textit{ab initio} density functional theory simulations of $frac{1}{2}langle 111 rangle$ interstitial dislocation loops, closed and open vacancy loops, $langle 100rangle$ interstitial loops and voids in tungsten, using simulation cells involving from 2000 to 2700 atoms. The size of the loops transcends the microscopic scale and reaches the mesoscopic scale where asymptotic elasticity treatment applies. Comparing the formation energies of dislocation vacancy loops and voids, we conclude that a void remains the most energetically favorable vacancy defect over the entire range of sizes investigated here. A closed $frac{1}{2}langle 111 rangle$ vacancy loop is more stable than an open loop if the number of vacancies in the loop is greater than $sim $45, corresponding to the diameter of the loop of approximately 1.8 nm. We have also computed elastic dipole tensors and relaxation volumes of loops and voids, representing the source terms in continuum models for radiation induced stresses and strains in the material. A detailed analysis of metastable configurations of closed and open vacancy loops performed using molecular statics simulations shows that vacancy loop configurations are not unique, and significant fluctuations of defect structures may occur in the course of microstructural evolution under irradiation.

Collection:
Journals
Journal:
Physical Review Materials
Publisher:
APS (American Physical Society)